material
Fe8N3
ID:
mp-673174
DOI:
10.17188/1282349
Final Magnetic Moment14.935 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.162 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3N + FeN |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 322.8 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 161.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.0 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 322.8 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 322.8 |
| AlN (mp-661) | <1 1 1> | <0 1 0> | 322.8 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.0 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 201.7 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 322.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.7 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.4 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 282.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 159.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.4 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 322.8 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 121.0 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 201.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 228.0 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 242.1 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.4 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 282.4 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 282.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 242.1 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 228.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 304.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 304.0 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 258.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 282.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 304.0 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 159.1 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 201.7 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 201.7 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 258.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 242.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 282.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 304.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 322.8 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 282.4 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 228.0 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 304.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 145.4 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 145.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 152.0 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 304.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 304.0 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 258.1 |
| C (mp-66) | <1 0 0> | <1 1 0> | 258.1 |
| C (mp-66) | <1 1 0> | <0 1 0> | 161.4 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 325 | 158 | 157 | 0 | 1 | 0 |
| 158 | 334 | 149 | 0 | -1 | 0 |
| 157 | 149 | 329 | 0 | -0 | 0 |
| 0 | 0 | 0 | 89 | 0 | 0 |
| 1 | -1 | -0 | 0 | 106 | 0 |
| 0 | 0 | 0 | 0 | 0 | 104 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 4.5 | -1.5 | -1.5 | 0 | 0 | 0 |
| -1.5 | 4.2 | -1.2 | 0 | 0 | 0 |
| -1.5 | -1.2 | 4.3 | 0 | 0 | 0 |
| 0 | 0 | 0 | 11.2 | 0 | 0 |
| 0 | 0 | 0 | 0 | 9.4 | 0 |
| 0 | 0 | 0 | 0 | 0 | 9.6 |
Shear Modulus GV95 GPa |
Bulk Modulus KV213 GPa |
Shear Modulus GR94 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH94 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.31 |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiMn2F7 (mp-763425) | 0.6185 | 0.011 | 3 |
| Al(BiO3)3 (mvc-14843) | 0.5690 | 0.089 | 3 |
| Mn(SbO3)4 (mp-773338) | 0.6371 | 0.037 | 3 |
| LiV2F7 (mp-776622) | 0.5972 | 0.167 | 3 |
| LiVF4 (mp-776621) | 0.6238 | 0.136 | 3 |
| LiV(TeO4)3 (mp-764954) | 0.7001 | 0.049 | 4 |
| LiSb(TeO4)3 (mp-774910) | 0.6758 | 0.030 | 4 |
| LiSb(TeO4)3 (mp-759207) | 0.6037 | 0.030 | 4 |
| FeTeO3F (mp-566335) | 0.6995 | 0.299 | 4 |
| W9C4 (mp-684989) | 0.3522 | 0.072 | 2 |
| Fe12N5 (mp-27908) | 0.2378 | 0.181 | 2 |
| SbO2 (mvc-6570) | 0.5210 | 0.137 | 2 |
| Sb2O5 (mp-1705) | 0.5425 | 0.000 | 2 |
| IrO3 (mp-1097041) | 0.5793 | 0.000 | 2 |
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv N |
Final Energy/Atom-8.4901 eV |
Corrected Energy-280.1728 eV
-280.1728 eV = -280.1728 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)